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ENAMINE-ZINC05614182

 MMsINC code: MMs01627788
Type: Neutral
Formula: C17H24N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C1CC1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C17H24N2O3S/c1-12-10-13(2)16(14(3)11-12)23(21,22)19-8-6-18(7-9-19)17(20)15-4-5-15/h10-11,15H,4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.456 g/mol  logS: -2.61758  SlogP: 1.85476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128541  Sterimol/B1: 2.45765  Sterimol/B2: 3.47054  Sterimol/B3: 5.68861
  Sterimol/B4: 6.31349  Sterimol/L: 16.3601 
 
 Surface and Volume Properties
  Accessible surface: 565.333  Positive charged surface: 366.241  Negative charged surface: 199.091  Volume: 321.5
  Hydrophobic surface: 457.679  Hydrophilic surface: 107.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.